Information card for entry 4116143

Structure parameters

• Common name: Adipic acid
• Chemical name: Hexane-1,6-dioic acid
• Formula: C6 H10 O4
• Calculated formula: C6 H10 O4
• SMILES: C(CC(=O)O)CCC(=O)O
• Title of publication: The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids
• Authors of publication: Venkat R. Thalladi; Markus Nüsse; Roland Boese
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9227 - 9236
• a: 7.187 ± 0.0014 Å
• b: 5.1626 ± 0.0011 Å
• c: 10.015 ± 0.002 Å
• α: 90°
• β: 110.856 ± 0.006°
• γ: 90°
• Cell volume: 347.25 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections: 0.2354
• Weighted residual factors for significantly intense reflections: 0.1932
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No